3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C25H28ClN5O3 — CID 110122496

IUPAC3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCCC(=O)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H28ClN5O3/c26-18-7-3-6-17(16-18)22-27-13-10-19(28-22)20-8-4-14-30(20)21(32)9-5-15-31-23(33)25(29-24(31)34)11-1-2-12-25/h3,6-7,10,13,16,20H,1-2,4-5,8-9,11-12,14-15H2,(H,29,34)
InChIKeyKNPWHDRTMPTXAY-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.11
Rot. Bonds6

About 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 110122496) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID110122496
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CCCC(=O)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H28ClN5O3/c26-18-7-3-6-17(16-18)22-27-13-10-19(28-22)20-8-4-14-30(20)21(32)9-5-15-31-23(33)25(29-24(31)34)11-1-2-12-25/h3,6-7,10,13,16,20H,1-2,4-5,8-9,11-12,14-15H2,(H,29,34)
InChIKeyKNPWHDRTMPTXAY-UHFFFAOYSA-N
XLogP4.11
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 110122496) is 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CCCC(=O)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is KNPWHDRTMPTXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c26-18-7-3-6-17(16-18)22-27-13-10-19(28-22)20-8-4-14-30(20)21(32)9-5-15-31-23(33)25(29-24(31)34)11-1-2-12-25/h3,6-7,10,13,16,20H,1-2,4-5,8-9,11-12,14-15H2,(H,29,34).
What are the key properties of 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 481.98 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 110122496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).